D1J
Summary
| Name: | 1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione |
| Formula: | C15 H20 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 340.329 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.7.6 | 1-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5-pent-1-ynyl-pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(=O)N(C=C1C#CCCC)C2OC(C(O)C(O)C2O)CO |
| InChI | InChI | 1.03 | InChI=1S/C15H20N2O7/c1-2-3-4-5-8-6-17(15(23)16-13(8)22)14-12(21)11(20)10(19)9(7-18)24-14/h6,9-12,14,18-21H,2-3,7H2,1H3,(H,16,22,23)/t9-,10-,11+,12-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | XHEMRIMZCOFGEX-YGEZULPYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCC#CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC1=O |
| SMILES | CACTVS | 3.370 | CCCC#CC1=CN([CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCC#CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCC#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)O |
